Lig_ID PDB_ID Lig_Entity_ID Lig_Name Lig_Formula Lig_SMILES Lig_MW Lig_ChEMBL_ID Lig_DrugBank_ID Occurence Lig_Structure Lig_Structure_Uncharged Lig_SMILES_Uncharged Lig_Conformer Lig_Of_Interest Lig_Completeness Lig_Occupancy Lig_RSCC Lig_RSR Lig_RMSZ_Bonds Lig_RMSZ_Angles Lig_Alt_Conf
0 0RW 4YXR 4YXR_3 3-methyl-2H-indazole C8H8N2 Cc1c2ccccc2n[nH]1 132.163 ['CHEMBL1762732'] NaN 1
Mol
Mol
 Cc1[nH]nc2ccccc12 [NaN] [N] [1.0] [1.0] [NaN] [NaN] [1.55] [1.44] 0
1 152 5N3N 5N3N_3 CARNITINE C7H16NO3 C[N+](C)(C)C[C@@H](CC(=O)O)O 162.207 ['CHEMBL1229656'] ['DB02648'] 1
Mol
Mol
 C[N+](C)(C)C[C@H](O)CC(=O)O [NaN] [Y] [1.0] [1.0] [0.963] [0.139] [0.77] [0.76] 0
2 15I 3ZO2 3ZO2_3 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3 272.349 ['CHEMBL2420911'] NaN 1
Mol
Mol
 c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.974] [0.087] [1.75] [1.45] 0
3 1LQ 6Y0B 6Y0B_3 quinazolin-4-amine C8H7N3 c1ccc2c(c1)c(ncn2)N 145.161 ['CHEMBL266128'] NaN 1
Mol
Mol
 Nc1ncnc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.959] [0.078] [0.26] [0.66] 0
4 1SB 3OVV 3OVV_3 N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide C16H16N2O3 COc1cccc(c1)CC(=O)N/N=C/c2ccc(cc2)O 284.31 NaN NaN 1
Mol
Mol
 COc1cccc(CC(=O)N/N=C/c2ccc(O)cc2)c1 [NaN] [Y] [1.0] [1.0] [0.95] [0.093] [1.36] [2.56] 0
5 1SQ 7AXW 7AXW_3 ISOQUINOLIN-1-AMINE C9H8N2 c1ccc2c(c1)ccnc2N 144.173 ['CHEMBL62083'] NaN 1
Mol
Mol
 Nc1nccc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.956] [0.078] [NaN] [NaN] 0
6 2PY 2OH0 2OH0_3 (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE C23H21N5O c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2 383.446 NaN ['DB06977'] 1
Mol
Mol
 N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)CC1=C2C=CC=CC2N=C1 [NaN] [Y] [1.0] [0.9655] [NaN] [NaN] [1.98] [1.43] 0
7 2SB 3OWP 3OWP_3 (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide C15H14BrN3O2 c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N 348.195 NaN NaN 1
Mol
Mol
 N[C@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.987] [0.101] [1.29] [2.07] 0
8 35R 5N23 5N23_3 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea C19H23N7O2 c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5 381.432 ['CHEMBL495727'] ['DB05169'] 1
Mol
Mol
 O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 [A, B] [Y, Y] [1.0, 1.0] [0.61, 0.39] [0.887, 0.887] [0.172, 0.172] [2.73, 2.82] [1.27, 1.42] 2
9 3AB 5N3Q 5N3Q_3 3-aminobenzamide C7H8N2O c1cc(cc(c1)N)C(=O)N 136.151 ['CHEMBL81977'] NaN 1
Mol
Mol
 NC(=O)c1cccc(N)c1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 0.61] [0.975, 0.876] [0.061, 0.117] [0.41, 0.2] [0.22, 0.14] 0
10 3AE 6SPM 6SPM_2 4-(trifluoromethyl)benzoic acid C8H5F3O2 c1cc(ccc1C(=O)O)C(F)(F)F 190.119 ['CHEMBL443234'] NaN 1
Mol
Mol
 O=C(O)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [1.0] [0.96] [0.066] [1.11] [0.81] 0
11 3SB 3OXT 3OXT_3 (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide C16H17N3O3 Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O 299.324 NaN NaN 1
Mol
Mol
 Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.946] [0.144] [1.77] [1.14] 0
12 463 5N3F 5N3F_4 N-[3-(aminomethyl)phenyl]acetamide C9H12N2O CC(=O)Nc1cccc(c1)CN 164.204 NaN NaN 1
Mol
Mol
 CC(=O)Nc1cccc(CN)c1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.937, 0.764] [0.126, 0.235] [0.2, 0.4] [0.25, 0.49] 0
13 46L 5N3E 5N3E_3 6-(dimethylamino)pyridine-3-carboxylic acid C8H10N2O2 CN(C)c1ccc(cn1)C(=O)O 166.177 ['CHEMBL394288'] NaN 1
Mol
Mol
 CN(C)c1ccc(C(=O)O)cn1 [NaN] [Y] [1.0] [1.0] [0.98] [0.063] [1.24] [0.76] 0
14 46P 5N3A 5N3A_5 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine C8H10N4S Cc1c(sc(n1)N)c2nccn2C 194.257 NaN NaN 1
Mol
Mol
 Cc1nc(N)sc1-c1nccn1C [NaN] [Y] [0.7692] [0.5385] [0.839] [0.153] [0.89] [2.21] 0
15 47V 5N1L 5N1L_3 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide C12H12N2O2 Cc1cc(c(o1)C)C(=O)Nc2ccncc2 216.236 ['CHEMBL2357735'] NaN 1
Mol
Mol
 Cc1cc(C(=O)Nc2ccncc2)c(C)o1 [NaN] [Y] [1.0] [0.91] [0.96] [0.072] [1.36] [2.23] 0
16 489 5N1K 5N1K_3 (1S)-2-amino-1-(4-fluorophenyl)ethanol C8H10FNO c1cc(ccc1[C@@H](CN)O)F 155.17 NaN NaN 1
Mol
Mol
 NC[C@@H](O)c1ccc(F)cc1 [NaN, NaN, NaN] [Y, Y, Y] [1.0, 0.6364, 0.6364] [1.0, 0.6364, 0.6364] [0.931, 0.705, 0.9] [0.121, 0.239, 0.281] [0.39, 0.49, 0.92] [0.4, 0.5, 0.48] 0
17 495 5BX6 5BX6_3 4-chlorophthalazin-1(2H)-one C8H5ClN2O c1ccc2c(c1)C(=O)NN=C2Cl 180.591 ['CHEMBL2381525'] NaN 1
Mol
Mol
 O=c1[nH]nc(Cl)c2ccccc12 [NaN] [Y] [1.0] [0.9458] [0.933] [0.102] [2.65] [1.93] 0
18 4L7 4UJA 4UJA_3 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one C17H14BrN3O2S c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O 404.281 NaN NaN 2
Mol
Mol
 O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9783] [0.972] [0.079] [0.45] [1.01] 0
19 4L7 4Z83 4Z83_3 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one C17H14BrN3O2S c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O 404.281 NaN NaN 2
Mol
Mol
 O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [A, B, NaN] [Y, Y, Y] [1.0, 1.0, 0.375] [0.9696, 0.9888, 0.3337] [0.948, 0.948, 0.959] [0.103, 0.103, 0.126] [0.68, 0.68, 0.69] [0.97, 0.97, 0.77] 2
20 4NB 5N3J 5N3J_3 4-NITROBENZOIC ACID C7H5NO4 c1cc(ccc1C(=O)O)[N+](=O)[O-] 167.119 ['CHEMBL101263'] NaN 1
Mol
Mol
 O=C(O)c1ccc([N+](=O)[O-])cc1 [NaN] [Y] [1.0] [1.0] [0.975] [0.088] [0.83] [0.76] 0
21 4PY 2OJF 2OJF_3 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C22H20N6O c1c(cncc1OC[C@H](CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4 384.434 NaN ['DB07124'] 1
Mol
Mol
 N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [3.08] [1.8] 0
22 4SB 3P0M 3P0M_3 (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide C17H18BrN3O2 c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O 376.248 NaN NaN 1
Mol
Mol
 NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 [A, B] [Y, Y] [1.0, 1.0] [0.95, 0.943] [0.976, 0.976] [0.167, 0.167] [3.18, 3.18] [1.39, 1.39] 2
23 4W1 5BX7 5BX7_3 1-benzothiophen-3-ylmethanol C9H8OS c1ccc2c(c1)c(cs2)CO 164.224 ['CHEMBL3358210'] NaN 1
Mol
Mol
 OCc1csc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.84] [0.161] [3.12] [2.71] 0
24 504 5UZK 5UZK_3 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide C26H29N5O2S c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5 475.606 ['CHEMBL4245242'] NaN 1
Mol
Mol
 O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 [NaN] [Y] [1.0] [1.0] [0.933] [0.153] [1.02] [1.5] 0
25 5AO 5N3O 5N3O_3 3-(1,3-oxazol-5-yl)aniline C9H8N2O c1cc(cc(c1)N)c2cnco2 160.173 ['CHEMBL3262562'] NaN 1
Mol
Mol
 Nc1cccc(-c2cnco2)c1 [NaN, NaN, NaN] [Y, Y, Y] [1.0, 1.0, 1.0] [1.0, 1.0, 1.0] [0.929, 0.982, 0.925] [0.119, 0.054, 0.105] [1.21, 1.25, 1.17] [0.67, 0.63, 0.65] 0
26 5H1 5N3P 5N3P_3 1H-indol-5-ol C8H7NO c1cc2c(cc[nH]2)cc1O 133.147 ['CHEMBL404923'] NaN 1
Mol
Mol
 Oc1ccc2[nH]ccc2c1 [NaN] [N] [1.0] [1.0] [0.955] [0.08] [0.91] [0.66] 0
27 6J9 5IZJ 5IZJ_5 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine C10H13N5 c1c[nH]c2c1c(ncn2)N3CCNCC3 203.244 ['CHEMBL595554'] NaN 2
Mol
Mol
 c1nc(N2CCNCC2)c2cc[nH]c2n1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.589, 0.711] [0.288, 0.269] [1.35, 1.38] [2.01, 1.94] 0
28 6J9 5J5X 5J5X_4 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine C10H13N5 c1c[nH]c2c1c(ncn2)N3CCNCC3 203.244 ['CHEMBL595554'] NaN 2
Mol
Mol
 c1nc(N2CCNCC2)c2cc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.783] [0.325] [1.28] [2.05] 0
29 6TV 5LCQ 5LCQ_3 ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide C14H19N3O2S CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 293.385 ['CHEMBL343437'] NaN 2
Mol
Mol
 CCCNCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.978] [0.08] [0.39] [0.42] 0
30 6TV 6YQI 6YQI_3 ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide C14H19N3O2S CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 293.385 ['CHEMBL343437'] NaN 2
Mol
Mol
 CCCNCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.961] [0.102] [0.36] [0.61] 0
31 6TX 5LCR 5LCR_3 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium C14H20N3O2S CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 294.393 NaN NaN 2
Mol
Mol
 CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.971] [0.082] [0.29] [0.55] 0
32 6TX 6YQJ 6YQJ_3 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium C14H20N3O2S CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 294.393 NaN NaN 2
Mol
Mol
 CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [0.805] [0.948] [0.092] [0.32] [0.47] 0
33 6TY 5LCT 5LCT_3 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline C14H17N3O2S C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3 291.369 ['CHEMBL1318551'] NaN 1
Mol
Mol
 C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.969] [0.081] [0.34] [0.56] 0
34 7CB 5M0C 5M0C_3 isoquinoline-5-sulfonamide C9H8N2O2S c1cc2cnccc2c(c1)S(=O)(=O)N 208.237 NaN NaN 1
Mol
Mol
 NS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.949] [0.135] [0.3] [0.41] 0
35 7CT 5M0L 5M0L_3 ~{N}-methylisoquinoline-5-sulfonamide C10H10N2O2S CNS(=O)(=O)c1cccc2c1ccnc2 222.264 NaN NaN 2
Mol
Mol
 CNS(=O)(=O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.984, 0.974] [0.097, 0.074] [0.27, 0.34] [0.66, 0.48] 0
36 7CT 6YNC 6YNC_3 ~{N}-methylisoquinoline-5-sulfonamide C10H10N2O2S CNS(=O)(=O)c1cccc2c1ccnc2 222.264 NaN NaN 2
Mol
Mol
 CNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.98] [0.063] [0.2] [0.49] 0
37 7K7 5M71 5M71_3 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline C15H20N3O2S C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 306.403 NaN NaN 1
Mol
Mol
 C[C@@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.972] [0.077] [0.62] [0.46] 0
38 7KB 5M6Y 5M6Y_3 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline C15H19N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 305.395 NaN NaN 2
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 [NaN] [Y] [1.0] [1.0] [0.973] [0.079] [0.31] [0.71] 0
39 7KB 6YQK 6YQK_3 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline C15H19N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 305.395 NaN NaN 2
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 [NaN] [Y] [1.0] [1.0] [0.963] [0.075] [0.27] [0.74] 0
40 7N9 5MHI 5MHI_4 (5-chloranyl-2-methoxy-phenyl)methylazanium C8H11ClNO COc1ccc(cc1C[NH3+])Cl 172.632 NaN NaN 1
Mol
Mol
 COc1ccc(Cl)cc1CN [NaN, NaN] [Y, Y] [1.0, 0.6364] [1.0, 0.6364] [0.923, 0.942] [0.14, 0.082] [0.17, 0.38] [0.51, 0.6] 0
41 7QF 7PIE 7PIE_3 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile C17H17N3O c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)N 279.336 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc([C@@H]3CNCCO3)c2)ccc1N [NaN] [Y] [1.0] [0.869] [0.9] [0.123] [0.23] [0.43] 0
42 7QI 7PID 7PID_3 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile C17H17N3O c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N 279.336 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc([C@@H]3COCCN3)c2)ccc1N [NaN] [Y] [1.0] [1.0] [0.938] [0.082] [0.25] [0.41] 0
43 7QL 7PIF 7PIF_3 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile C19H21N3O c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N 307.39 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N [NaN] [Y] [1.0] [1.0] [0.965] [0.072] [0.29] [0.44] 0
44 7QR 7PIG 7PIG_3 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile C13H14ClN3 c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N 247.723 NaN NaN 1
Mol
Mol
 N#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl [NaN] [Y] [1.0] [1.0] [0.929] [0.08] [0.75] [0.66] 0
45 7QW 7PIH 7PIH_3 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one C20H21N3O c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N 319.4 NaN NaN 1
Mol
Mol
 NC1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1 [NaN] [Y] [1.0] [1.0] [0.966] [0.09] [0.32] [0.8] 0
46 7W8 7PNS 7PNS_4 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile C18H17FN4 CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F 308.353 NaN NaN 1
Mol
Mol
 CN(C)Cc1ccc(F)c(-c2ccc3c(C#N)c(N)[nH]c3c2)c1 [NaN] [Y] [0.8696] [0.8696] [0.881] [0.148] [0.78] [0.73] 0
47 8BQ 4UJB 4UJB_3 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16FN3O2 c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 337.348 NaN NaN 1
Mol
Mol
 O=C(c1cccc(F)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [1.0] [0.965] [0.095] [3.1] [2.47] 0
48 8ET 5N1F 5N1F_3 ~{N}-quinolin-5-ylpyridine-3-carboxamide C15H11N3O c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3 249.267 ['CHEMBL1343177'] NaN 1
Mol
Mol
 O=C(Nc1cccc2ncccc12)c1cccnc1 [NaN] [Y] [1.0] [0.85] [0.769] [0.227] [0.37] [0.45] 0
49 8FZ 5N1D 5N1D_4 (5-pyridin-3-yloxyfuran-2-yl)methanamine C10H10N2O2 c1cc(cnc1)Oc2ccc(o2)CN 190.199 NaN NaN 1
Mol
Mol
 NCc1ccc(Oc2cccnc2)o1 [NaN] [Y] [1.0] [1.0] [0.952] [0.087] [1.24] [0.97] 0
50 8G2 5N1H 5N1H_3 (4-methoxycarbonylphenyl)methylazanium C9H12NO2 COC(=O)c1ccc(cc1)C[NH3+] 166.197 NaN NaN 1
Mol
Mol
 COC(=O)c1ccc(CN)cc1 [A, B] [Y, Y] [1.0, 1.0] [0.27, 0.73] [0.895, 0.895] [0.168, 0.168] [0.27, 0.35] [0.27, 0.29] 2
51 8G5 5N1G 5N1G_4 (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one C12H16N2O2S c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3 252.333 NaN NaN 1
Mol
Mol
 Nc1nc([C@H]2CC(=O)OC23CCCCC3)cs1 [NaN] [Y] [1.0] [0.85] [0.831] [0.14] [1.29] [1.49] 0
52 8G8 5N1N 5N1N_4 2-chloranyl-9-methyl-purine C6H5ClN4 Cn1cnc2c1nc(nc2)Cl 168.584 NaN NaN 1
Mol
Mol
 Cn1cnc2cnc(Cl)nc21 [NaN] [Y] [1.0] [0.72] [0.793] [0.178] [1.16] [1.29] 0
53 8GB 5N1O 5N1O_4 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone C9H8Cl2O2 CC(=O)c1cc(cc(c1O)CCl)Cl 219.065 NaN NaN 1
Mol
Mol
 CC(=O)c1cc(Cl)cc(CCl)c1O [NaN] [Y] [1.0] [0.75] [0.841] [0.165] [0.42] [0.4] 0
54 8JT 5N37 5N37_4 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium C13H18NO2 c1cc2c(cc1C[NH2+]C3CCCC3)OCO2 220.288 NaN NaN 1
Mol
Mol
 c1cc2c(cc1CNC1CCCC1)OCO2 [NaN, NaN] [Y, Y] [1.0, 0.375] [0.82, 0.375] [0.954, 0.484] [0.091, 0.219] [0.54, 0.75] [0.48, 0.64] 0
55 8JW 5N33 5N33_3 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one C6H5F3N2O C1=C(C(=O)NC=C1C(F)(F)F)N 178.112 NaN NaN 1
Mol
Mol
 Nc1cc(C(F)(F)F)c[nH]c1=O [NaN] [Y] [1.0] [1.0] [0.972] [0.061] [0.36] [1.49] 0
56 8K2 5N3T 5N3T_2 5-chloranylthiophene-2-sulfonamide C4H4ClNO2S2 c1cc(sc1S(=O)(=O)N)Cl 197.663 ['CHEMBL447118'] NaN 1
Mol
Mol
 NS(=O)(=O)c1ccc(Cl)s1 [NaN, NaN] [Y, Y] [1.0, 1.0] [0.74, 0.74] [0.844, 0.779] [0.166, 0.222] [0.66, 0.72] [3.02, 1.53] 0
57 8K5 5N32 5N32_3 [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium C8H10ClN2S c1cc(ccc1CSC(=[NH2+])N)Cl 201.696 NaN NaN 1
Mol
Mol
 N=C(N)SCc1ccc(Cl)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.861, 0.798] [0.225, 0.162] [0.57, 0.64] [0.71, 0.83] 0
58 8KB 5N3G 5N3G_2 (6~{R})-1,4-oxazepan-6-ol C5H11NO2 C1COC[C@@H](CN1)O 117.146 NaN NaN 1
Mol
Mol
 O[C@@H]1CNCCOC1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 1.0] [0.842, 0.694] [0.241, 0.152] [0.36, 0.34] [1.33, 0.96] 0
59 8LZ 5N39 5N39_3 (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium C12H16NO2 c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2 206.261 NaN NaN 1
Mol
Mol
 c1cc2c(cc1[C@@H]1CCCN1)OCCO2 [NaN] [Y] [1.0] [1.0] [0.851] [0.121] [0.47] [0.55] 0
60 8M2 5N3C 5N3C_3 [azanyl(thiophen-3-yl)methylidene]azanium C5H7N2S c1cscc1C(=[NH2+])N 127.187 NaN NaN 1
Mol
Mol
 N=C(N)c1ccsc1 [NaN] [N] [1.0] [0.69] [0.725] [0.216] [0.93] [0.45] 0
61 8NE 5N3D 5N3D_3 [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium C8H8F3N2 c1cc(ccc1C(=[NH2+])N)C(F)(F)F 189.158 NaN NaN 1
Mol
Mol
 N=C(N)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [0.88] [0.851] [0.168] [0.41] [0.38] 0
62 8PQ 5N7U 5N7U_4 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole C5H7BrN2 Cc1c(c(n[nH]1)C)Br 175.026 NaN NaN 1
Mol
Mol
 Cc1n[nH]c(C)c1Br [A, B] [Y, Y] [1.0, 1.0] [0.6, 0.4] [0.958, 0.958] [0.135, 0.135] [1.06, 0.97] [1.93, 0.95] 2
63 9CY 5VHB 5VHB_3 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide C21H20N2O2 c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3 332.396 NaN NaN 1
Mol
Mol
 O=C(N[C@H](CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1 [NaN] [Y] [1.0] [1.0] [0.965] [0.064] [1.14] [0.8] 0
64 9D1 5VIB 5VIB_3 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol C25H26N4OS c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5 430.565 NaN NaN 1
Mol
Mol
 Oc1cccc(CN(CCN2CCCC2)c2nc3ccc(-c4ccncc4)cc3s2)c1 [NaN] [Y] [1.0] [1.0] [0.908] [0.143] [1.53] [1.41] 0
65 9K6 5M75 5M75_4 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline C15H19N3O2S C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3 305.395 NaN NaN 1
Mol
Mol
 C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.986] [0.072] [0.31] [0.45] 0
66 9LQ 5O5M 5O5M_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.937] [0.107] [0.41] [0.91] 0
67 9LQ 5OL3 5OL3_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.96] [0.088] [0.33] [0.8] 0
68 9LQ 5OT3 5OT3_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.906] [0.157] [0.51] [1.23] 0
69 9LQ 6I2B 6I2B_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN, NaN] [Y, Y] [1.0, 0.9] [1.0, 0.693] [0.885, 0.891] [0.148, 0.164] [0.9, 0.4] [1.75, 1.23] 0
70 9LQ 6I2D 6I2D_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.91] [0.132] [1.03] [2.61] 0
71 9NT 5N1E 5N1E_4 ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide C14H19N2O3 c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2 263.312 NaN NaN 1
Mol
Mol
 O=C(CN1CCCCC1)Nc1ccc2c(c1)OCO2 [NaN] [Y] [0.7895] [0.7342] [0.875] [0.123] [0.86] [0.55] 0
72 A02 3AG9 3AG9_2 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide C40H70N18O9 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 947.099 ['CHEMBL297394'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN] [Y] [1.0] [1.0] [0.85] [0.208] [0.87] [0.93] 0
73 A03 3AGL 3AGL_2 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido\npropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide C37H63N17O9 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 890.005 ['CHEMBL505949'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.842, 0.926] [0.243, 0.14] [0.86, 0.9] [0.94, 0.99] 0
74 ACP 4IAC 4IAC_4 PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER C11H18N5O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N 505.208 ['CHEMBL133463'] ['DB03909'] 1
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.093] [1.64] [1.45] 0
75 ADE 6Y05 6Y05_3 ADENINE C5H5N5 c1[nH]c2c(n1)c(ncn2)N 135.127 ['CHEMBL226345'] ['DB00173'] 1
Mol
Mol
 Nc1ncnc2[nH]cnc12 [NaN] [Y] [1.0] [1.0] [0.932] [0.091] [0.98] [1.03] 0
76 ADP 2QUR 2QUR_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.886] [0.167] [0.76] [1.2] 0
77 ADP 4DH5 4DH5_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.962] [0.095] [1.37] [1.33] 0
78 ADP 4IAD 4IAD_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.959] [0.108] [1.25] [1.56] 0
79 ADP 4IAF 4IAF_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.106] [1.22] [1.3] 0
80 ADP 4IAI 4IAI_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.954] [0.105] [0.97] [1.61] 0
81 ADP 4IAK 4IAK_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.963] [0.094] [1.08] [1.4] 0
82 ADP 4IAY 4IAY_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.971] [0.119] [1.09] [1.59] 0
83 ADP 4IAZ 4IAZ_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.934] [0.128] [1.1] [1.56] 0
84 ADP 4IB0 4IB0_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.946] [0.097] [1.2] [1.49] 0
85 ADP 4IB1 4IB1_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.932] [0.118] [1.19] [1.42] 0
86 ADP 4IB3 4IB3_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.822] [0.18] [1.14] [1.37] 0
87 ADP 4NTT 4NTT_2 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.908, 0.882] [0.332, 0.263] [1.01, 1.01] [1.43, 1.27] 0
88 ADP 4O21 4O21_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.792] [0.245] [1.04] [1.21] 0
89 ADP 4XW6 4XW6_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.941] [0.101] [1.34] [1.32] 0
90 ADP 6E21 6E21_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.9286] [1.0] [NaN] [NaN] [1.11] [1.44] 0
91 ADP 6EM6 6EM6_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.97] [0.061] [0.81] [1.22] 0
92 ADP 6EM7 6EM7_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.8519] [0.8519] [0.93] [0.082] [0.89] [1.18] 0
93 ADP 7UJX 7UJX_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.989] [0.097] [1.0] [1.4] 0
94 ADP 7V0G 7V0G_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.991] [0.087] [0.87] [1.31] 0
95 AMP 6EH2 6EH2_3 ADENOSINE MONOPHOSPHATE C10H14N5O7P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N 347.221 ['CHEMBL752'] ['DB00131'] 2
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.83] [0.883] [0.155] [0.8] [1.27] 0
96 AMP 6ESA 6ESA_3 ADENOSINE MONOPHOSPHATE C10H14N5O7P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N 347.221 ['CHEMBL752'] ['DB00131'] 2
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.8261] [0.8261] [0.98] [0.063] [0.9] [0.94] 0
97 ANP 1CDK 1CDK_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [NaN, NaN] [NaN, NaN] [1.71, 1.56] [1.53, 1.59] 0
98 ANP 4DFX 4DFX_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.986] [0.046] [1.35] [1.35] 0
99 ANP 4DG0 4DG0_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.967] [0.088] [1.46] [1.45] 0
100 ANP 4DG3 4DG3_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.989] [0.097] [1.58] [1.45] 0
101 ANP 4DH7 4DH7_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.968] [0.093] [2.19] [1.45] 0
102 ANP 4DH8 4DH8_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.978] [0.088] [2.19] [1.44] 0
103 ANP 4HPT 4HPT_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.871] [0.871] [0.979] [0.088] [1.39] [1.48] 0
104 ANP 4HPU 4HPU_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [A, B] [Y, Y] [0.871, 1.0] [0.3919, 0.55] [0.982, 0.98] [0.069, 0.069] [1.18, 1.38] [1.38, 1.48] 2
105 ANP 4XW4 4XW4_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.959] [0.093] [1.81] [1.61] 0
106 ANP 6MM5 6MM5_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [B] [Y] [1.0] [1.0] [0.98] [0.11] [1.43] [1.26] 1
107 ANP 7E0Z 7E0Z_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.971] [0.098] [1.26] [1.02] 0
108 ANP 7E11 7E11_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.917] [0.311] [1.08] [1.11] 0
109 ANP 7E12 7E12_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.956] [0.155] [1.1] [1.07] 0
110 AO8 5OTG 5OTG_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.92] [0.129] [0.36] [0.5] 0
111 AO8 5OUC 5OUC_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.954] [0.105] [0.39] [0.52] 0
112 AO8 6I2H 6I2H_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.937] [0.104] [0.39] [0.69] 0
113 ARX 3BWJ 3BWJ_2 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide C28H47N15O7 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 705.769 ['CHEMBL450179'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.875, 0.899] [0.17, 0.131] [0.87, 0.88] [1.36, 1.36] 0
114 ATP 3FJQ 3FJQ_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.969] [0.112] [1.64] [1.2] 0
115 ATP 3QAL 3QAL_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.973] [0.087] [0.69] [1.24] 0
116 ATP 3QAM 3QAM_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.97] [0.081] [0.71] [1.34] 0
117 ATP 3X2U 3X2U_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.9] [0.892] [0.141] [2.79] [1.54] 0
118 ATP 3X2V 3X2V_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.978] [0.073] [1.3] [1.19] 0
119 ATP 3X2W 3X2W_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.066] [1.33] [1.44] 0
120 ATP 4DH1 4DH1_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.78] [0.26] [2.3] [1.31] 0
121 ATP 4DH3 4DH3_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.938] [0.111] [2.18] [1.3] 0
122 ATP 4WB5 4WB5_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.9742] [0.954] [0.078] [1.06] [1.25] 0
123 ATP 4WB6 4WB6_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.971, 0.963] [0.137, 0.132] [0.93, 0.93] [1.35, 1.36] 0
124 ATP 4WB8 4WB8_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.983] [0.069] [0.98] [1.31] 0
125 ATP 4XW5 4XW5_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.974] [0.092] [1.1] [1.43] 0
126 ATP 6EMA 6EMA_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.6129] [0.6129] [0.968] [0.126] [0.85] [1.09] 0
127 ATP 6Y8C 6Y8C_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.871] [0.871] [0.98] [0.065] [0.96] [1.32] 0
128 B4Z 6EH3 6EH3_3 ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide C18H19N3O2S c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3 341.427 ['CHEMBL148132'] NaN 1
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.948] [0.139] [0.38] [0.56] 0
129 B99 3KKV 3KKV_3 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine C28H25N5O2 Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N 463.53 ['CHEMBL593490'] NaN 1
Mol
Mol
 Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12 [NaN] [Y] [1.0] [1.0] [0.889] [0.154] [1.53] [3.23] 0
130 BEZ 6SNN 6SNN_2 BENZOIC ACID C7H6O2 c1ccc(cc1)C(=O)O 122.121 ['CHEMBL541'] ['DB03793'] 1
Mol
Mol
 O=C(O)c1ccccc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.968, 0.937] [0.085, 0.12] [0.18, 0.14] [0.25, 0.17] 0
131 BJK 5N1M 5N1M_5 (4-methoxy-3-oxidanyl-phenyl)methylazanium C8H12NO2 COc1ccc(cc1O)C[NH3+] 154.186 NaN NaN 1
Mol
Mol
 COc1ccc(CN)cc1O [NaN] [Y] [1.0] [0.81] [0.707] [0.187] [0.15] [0.25] 0
132 BJN 5N3B 5N3B_4 2-pyridin-3-ylethylazanium C7H11N2 c1cc(cnc1)CC[NH3+] 123.176 NaN NaN 1
Mol
Mol
 NCCc1cccnc1 [NaN] [N] [1.0] [0.83] [0.818] [0.131] [0.2] [0.28] 0
133 BJQ 5N3I 5N3I_3 [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium C10H14NO2 COC(=O)[C@H](Cc1ccccc1)[NH3+] 180.224 NaN NaN 1
Mol
Mol
 COC(=O)[C@@H](N)Cc1ccccc1 [NaN] [Y] [1.0] [1.0] [0.984] [0.048] [0.19] [0.39] 0
134 BVZ 6ERT 6ERT_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide C21H25BN3O5S [B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O 442.316 NaN NaN 1
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2[B-](O)(O)O)CC1 [NaN] [Y] [1.0] [0.9677] [0.958] [0.112] [2.3] [1.18] 0
135 CDT 5N3R 5N3R_2 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID C6H12N2O3S CSCC[C@H](C(=O)O)NC(=O)N 192.236 NaN ['DB03364'] 1
Mol
Mol
 CSCC[C@@H](NC(N)=O)C(=O)O [NaN] [Y] [1.0] [1.0] [0.93] [0.135] [0.47] [0.97] 0
136 E3Z 6FRX 6FRX_3 ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide C19H16ClN5O C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl 365.816 NaN NaN 1
Mol
Mol
 C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1 [NaN] [Y] [1.0] [1.0] [0.926] [0.123] [1.4] [3.26] 0
137 E5E 5N3L 5N3L_3 Noradrenaline C8H12NO3 c1cc(c(cc1[C@H](C[NH3+])O)O)O 170.186 NaN NaN 1
Mol
Mol
 NC[C@H](O)c1ccc(O)c(O)c1 [NaN] [Y] [1.0] [1.0] [0.976] [0.063] [0.43] [0.52] 0
138 E9Q 5N7P 5N7P_3 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile C8H11N5 C1CCN(C1)c2c(c([nH]n2)N)C#N 177.206 ['CHEMBL2393369'] NaN 1
Mol
Mol
 N#Cc1c(N2CCCC2)n[nH]c1N [NaN] [Y] [1.0] [1.0] [0.951] [0.068] [0.76] [0.42] 0
139 EE4 6C0U 6C0U_2 N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide C30H30FN5O5 CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC 559.588 NaN NaN 1
Mol
Mol
 CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1 [NaN] [Y] [1.0] [1.0] [0.956] [0.182] [3.07] [1.51] 0
140 EMU 4YXS 4YXS_3 N-BENZYL-9H-PURIN-6-AMINE C12H11N5 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2 225.249 ['CHEMBL228862'] NaN 1
Mol
Mol
 c1ccc(CNc2ncnc3[nH]cnc23)cc1 [NaN] [Y] [1.0] [1.0] [0.953] [0.095] [2.91] [3.28] 0
141 F05 5N36 5N36_4 1H-isoindol-3-amine C8H8N2 c1ccc2c(c1)CN=C2N 132.163 ['CHEMBL1617729'] NaN 1
Mol
Mol
 NC1=NCc2ccccc21 [NaN] [N] [1.0] [1.0] [0.861] [0.129] [1.47] [1.61] 0
142 G96 3E8C 3E8C_3 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol C24H27N7O3 CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N 461.516 ['CHEMBL1098938'] NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21 [NaN, NaN, NaN, NaN, NaN, NaN] [Y, Y, Y, Y, Y, Y] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [0.944, 0.942, 0.922, 0.94, 0.924, 0.925] [0.104, 0.113, 0.142, 0.12, 0.131, 0.134] [2.3, 2.47, 2.33, 2.42, 2.49, 2.27] [1.23, 1.31, 1.19, 1.26, 1.33, 1.23] 0
143 G98 3E8E 3E8E_3 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol C24H29N7O3 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4 463.532 NaN NaN 1
Mol
Mol
 CCn1c(C2=C(N)NON2)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21 [NaN, NaN, NaN, NaN, NaN, NaN] [Y, Y, Y, Y, Y, Y] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [0.901, 0.891, 0.906, 0.888, 0.871, 0.892] [0.154, 0.162, 0.151, 0.152, 0.193, 0.158] [2.53, 2.42, 2.35, 2.39, 2.44, 2.41] [1.55, 1.63, 1.6, 1.52, 1.45, 1.37] 0
144 GAB 6SPU 6SPU_3 3-AMINOBENZOIC ACID C7H7NO2 c1cc(cc(c1)N)C(=O)O 137.136 ['CHEMBL307782'] ['DB02054'] 1
Mol
Mol
 Nc1cccc(C(=O)O)c1 [NaN] [Y] [1.0] [1.0] [0.985] [0.064] [1.18] [0.94] 0
145 GGB 5N3K 5N3K_2 L-CANAVANINE C5H12N4O3 [H]/N=C(\N)/NOCC[C@@H](C(=O)O)N 176.174 ['CHEMBL443732'] ['DB01833'] 1
Mol
Mol
 [H]/N=C(\N)NOCC[C@H](N)C(=O)O [NaN] [Y] [0.5] [0.5] [0.965] [0.069] [1.53] [0.69] 0
146 GVG 2UW3 2UW3_3 3-METHYL-4-PHENYL-1H-PYRAZOLE C10H10N2 Cc1c(c[nH]n1)c2ccccc2 158.2 ['CHEMBL228114'] NaN 1
Mol
Mol
 Cc1n[nH]cc1-c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.963] [0.094] [0.85] [2.58] 0
147 GVN 2UW5 2UW5_3 (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE C17H16ClN3 c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl 297.782 ['CHEMBL227924'] ['DB07857'] 1
Mol
Mol
 NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 [NaN] [Y] [1.0] [1.0] [0.946] [0.161] [1.18] [1.41] 0
148 GVQ 2UW8 2UW8_3 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE C14H14ClN c1ccc(cc1)[C@@H](CN)c2ccc(cc2)Cl 231.721 NaN ['DB07860'] 1
Mol
Mol
 NC[C@H](c1ccccc1)c1ccc(Cl)cc1 [NaN] [Y] [1.0] [1.0] [0.832] [0.203] [1.06] [0.99] 0
149 H52 2GNH 2GNH_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.952, 0.927] [0.135, 0.126] [2.24, 2.21] [2.64, 2.42] 0
150 H52 2GNL 2GNL_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [NaN] [Y] [1.0] [1.0] [0.954] [0.165] [2.51] [3.01] 0
151 H52 5M6V 5M6V_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [A, B] [Y, Y] [1.0, 1.0] [0.59, 0.41] [0.975, 0.975] [0.096, 0.096] [0.53, 0.59] [0.74, 0.67] 2
152 HBD 5N3S 5N3S_2 4-HYDROXYBENZAMIDE C7H7NO2 c1cc(ccc1C(=O)N)O 137.136 ['CHEMBL123617'] NaN 1
Mol
Mol
 NC(=O)c1ccc(O)cc1 [A, B] [N, N] [1.0, 1.0] [0.6, 0.4] [0.983, 0.983] [0.079, 0.079] [0.25, 0.3] [0.15, 0.4] 2
153 I5G 7Y1G 7Y1G_2 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide C23H20Cl2N4O3 COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O 471.336 NaN NaN 1
Mol
Mol
 COc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.965, 0.965] [0.122, 0.102] [1.22, 1.41] [1.62, 1.6] 0
154 I5S 2JDT 2JDT_3 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE C20H22ClN3O3S c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl 419.925 ['CHEMBL227381'] ['DB07947'] 1
Mol
Mol
 O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.924] [0.14] [1.15] [1.33] 0
155 IPH 3NX8 3NX8_3 PHENOL C6H6O c1ccc(cc1)O 94.111 ['CHEMBL14060'] ['DB03255'] 2
Mol
Mol
 Oc1ccccc1 [NaN, NaN, NaN] [N, N, N] [1.0, 1.0, 1.0] [1.0, 1.0, 1.0] [0.973, 0.945, 0.867] [0.096, 0.239, 0.186] [0.81, 0.87, 0.82] [0.55, 0.63, 0.61] 0
156 IPH 6Z44 6Z44_2 PHENOL C6H6O c1ccc(cc1)O 94.111 ['CHEMBL14060'] ['DB03255'] 2
Mol
Mol
 Oc1ccccc1 [NaN] [Y] [1.0] [1.0] [0.944] [0.074] [0.71] [0.54] 0
157 IQB 3VQH 3VQH_3 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE C20H20BrN3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br 446.361 ['CHEMBL104264'] ['DB07995'] 1
Mol
Mol
 O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 [A, B] [Y, Y] [1.0, 1.0] [0.5, 0.5] [0.943, 0.943] [0.16, 0.16] [1.86, 1.97] [1.97, 1.82] 2
158 IQP 5LCU 5LCU_3 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE C14H17N3O2S C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3 291.369 ['CHEMBL1233654'] ['DB07996'] 1
Mol
Mol
 C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.986] [0.068] [0.3] [0.54] 0
159 IQU 5M0B 5M0B_3 N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE C11H13N3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCN 251.305 ['CHEMBL344314'] NaN 2
Mol
Mol
 NCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.993] [0.062] [0.29] [0.43] 0
160 IQU 6YNB 6YNB_3 N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE C11H13N3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCN 251.305 ['CHEMBL344314'] NaN 2
Mol
Mol
 NCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.974] [0.11] [0.29] [0.58] 0
161 ISQ 6F14 6F14_3 ISOQUINOLINE C9H7N c1ccc2cnccc2c1 129.159 ['CHEMBL12315'] ['DB04329'] 2
Mol
Mol
 c1ccc2cnccc2c1 [NaN] [N] [1.0] [0.84] [0.926] [0.119] [0.2] [0.29] 0
162 ISQ 6YPP 6YPP_3 ISOQUINOLINE C9H7N c1ccc2cnccc2c1 129.159 ['CHEMBL12315'] ['DB04329'] 2
Mol
Mol
 c1ccc2cnccc2c1 [NaN] [Y] [1.0] [1.0] [0.921] [0.119] [0.2] [0.28] 0
163 J0G 6E99 6E99_3 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide C23H26N4O2 C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3 390.478 NaN NaN 1
Mol
Mol
 COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1 [NaN] [Y] [1.0] [1.0] [0.89] [0.163] [0.7] [1.03] 0
164 J0P 6E9L 6E9L_3 N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide C21H18N2O3 c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4 346.379 NaN NaN 1
Mol
Mol
 O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 [NaN] [Y] [1.0] [1.0] [0.951] [0.172] [0.92] [1.17] 0
165 J4B 6QJ7 6QJ7_3 ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide C18H18F2N2O4 CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C 364.343 NaN NaN 1
Mol
Mol
 CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C [NaN] [Y] [1.0] [1.0] [0.928] [0.088] [0.86] [1.57] 0
166 L15 2UW4 2UW4_3 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE C12H15N3 Cc1c(c[nH]n1)c2ccc(cc2)CCN 201.268 ['CHEMBL228224'] ['DB08070'] 1
Mol
Mol
 Cc1n[nH]cc1-c1ccc(CCN)cc1 [NaN] [Y] [1.0] [1.0] [0.913] [0.142] [0.99] [2.34] 0
167 L20 2JDS 2JDS_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [0.884] [0.18] [1.3] [1.67] 0
168 L20 2JDV 2JDV_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [0.959] [0.151] [1.29] [1.62] 0
169 L20 2UZU 2UZU_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.88] [2.66] 0
170 L9L 3L9L 3L9L_3 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one C21H19F3N4OS c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F 432.462 ['CHEMBL1081831'] NaN 1
Mol
Mol
 N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.951, 0.953] [0.087, 0.091] [2.66, 2.63] [2.68, 3.03] 0
171 L9M 3L9M 3L9M_3 (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine C20H22N6S Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N 378.494 NaN NaN 1
Mol
Mol
 Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.824, 0.822] [0.165, 0.167] [3.32, 3.09] [2.41, 2.65] 0
172 L9N 3L9N 3L9N_3 (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine C19H20N6S Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N 364.467 NaN NaN 1
Mol
Mol
 Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1 [NaN] [Y] [1.0] [1.0] [0.874] [0.164] [3.04] [2.01] 0
173 LL1 3DNE 3DNE_3 3-pyridin-4-yl-1H-indazole C12H9N3 c1ccc2c(c1)c(n[nH]2)c3ccncc3 195.22 ['CHEMBL1234032'] ['DB08113'] 1
Mol
Mol
 c1ccc2c(-c3ccncc3)n[nH]c2c1 [NaN] [Y] [1.0] [1.0] [0.964] [0.093] [2.83] [2.18] 0
174 LL2 3DND 3DND_3 5-benzyl-1,3-thiazol-2-amine C10H10N2S c1ccc(cc1)Cc2cnc(s2)N 190.265 ['CHEMBL1234033'] ['DB08114'] 1
Mol
Mol
 Nc1ncc(Cc2ccccc2)s1 [NaN] [Y] [1.0] [1.0] [0.812] [0.222] [2.1] [2.2] 0
175 LQ2 6SOX 6SOX_2 4-aminocarbonylbenzoic acid C8H7NO3 c1cc(ccc1C(=O)N)C(=O)O 165.146 ['CHEMBL335258'] NaN 1
Mol
Mol
 NC(=O)c1ccc(C(=O)O)cc1 [NaN] [Y] [1.0] [1.0] [0.893] [0.127] [0.42] [0.28] 0
176 LR5 6SPS 6SPS_4 4-(trifluoromethyl)benzamide C8H6F3NO c1cc(ccc1C(=O)N)C(F)(F)F 189.135 ['CHEMBL4065573'] NaN 1
Mol
Mol
 NC(=O)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [1.0] [0.954] [0.069] [0.16] [0.46] 0
177 LR8 6SPY 6SPY_2 6-morpholin-4-ylpyridine-3-carboxamide C10H13N3O2 c1cc(ncc1C(=O)N)N2CCOCC2 207.229 ['CHEMBL1720183'] NaN 1
Mol
Mol
 NC(=O)c1ccc(N2CCOCC2)nc1 [NaN] [Y] [1.0] [1.0] [0.937] [0.087] [0.39] [0.5] 0
178 LRT 6SQ1 6SQ1_3 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [A, B] [Y, Y] [1.0, 1.0] [0.48, 0.52] [0.981, 0.981] [0.085, 0.085] [0.16, 0.18] [0.65, 0.51] 2
179 LRT 6Y2U 6Y2U_3 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [A, B] [Y, Y] [1.0, 1.0] [0.5, 0.5] [0.953, 0.953] [0.11, 0.11] [0.18, 0.17] [0.46, 0.38] 2
180 LRT 6YNT 6YNT_5 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [NaN] [Y] [1.0] [0.739] [0.854] [0.175] [0.37] [0.73] 0
181 M01 2VNW 2VNW_3 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine C11H16N6 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)CN 232.285 ['CHEMBL259356'] NaN 1
Mol
Mol
 NCC1CCN(c2ncnc3[nH]cnc23)CC1 [NaN] [Y] [1.0] [1.0] [0.958] [0.113] [1.2] [1.02] 0
182 M02 2VNY 2VNY_3 1-(9H-purin-6-yl)piperidin-4-amine C10H14N6 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)N 218.258 ['CHEMBL261260'] NaN 1
Mol
Mol
 NC1CCN(c2ncnc3[nH]cnc23)CC1 [NaN] [Y] [1.0] [1.0] [0.926] [0.108] [1.2] [1.21] 0
183 M03 2VO0 2VO0_6 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C18H20ClN5 c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl 341.838 ['CHEMBL406863'] ['DB08148'] 1
Mol
Mol
 NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.941, 0.978] [0.108, 0.084] [0.89, 0.83] [0.85, 0.97] 0
184 M04 2VO3 2VO3_4 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C19H22ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl 355.864 ['CHEMBL260000'] ['DB08149'] 1
Mol
Mol
 NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN] [Y] [1.0] [1.0] [0.958] [0.129] [0.89] [0.94] 0
185 M05 2VO6 2VO6_4 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium C18H21ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl 342.846 NaN ['DB08150'] 2
Mol
Mol
 NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN] [Y] [1.0] [1.0] [0.968] [0.115] [0.9] [0.89] 0
186 M05 2VO7 2VO7_3 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium C18H21ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl 342.846 NaN ['DB08150'] 2
Mol
Mol
 NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.669, 0.9] [0.259, 0.126] [0.79, 1.05] [1.09, 0.89] 0
187 M77 2GNI 2GNI_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.966] [0.136] [1.44] [1.87] 0
188 M77 5LCP 5LCP_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.985] [0.08] [0.27] [0.65] 0
189 M77 5NW8 5NW8_4 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.969] [0.125] [0.28] [0.51] 0
190 M77 5O0E 5O0E_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.995] [0.082] [0.25] [0.51] 0
191 M77 5OK3 5OK3_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.982] [0.074] [0.23] [0.47] 0
192 M77 6EM2 6EM2_2 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [0.85] [0.962] [0.082] [0.51] [0.65] 0
193 M77 6ERW 6ERW_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.959] [0.099] [0.24] [0.41] 0
194 M77 6I2A 6I2A_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.975] [0.082] [0.34] [0.71] 0
195 M77 6I2C 6I2C_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.959] [0.122] [0.42] [0.64] 0
196 M77 6YNA 6YNA_4 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [A] [Y] [1.0] [0.76] [0.947] [0.1] [0.28] [0.66] 1
197 NCA 5N3H 5N3H_2 NICOTINAMIDE C6H6N2O c1cc(cnc1)C(=O)N 122.125 ['CHEMBL1140'] ['DB02701'] 1
Mol
Mol
 NC(=O)c1cccnc1 [NaN] [N] [1.0] [1.0] [0.915] [0.098] [0.23] [0.35] 0
198 NPO 6Z08 6Z08_2 P-NITROPHENOL C6H5NO3 c1cc(ccc1[N+](=O)[O-])O 139.109 ['CHEMBL14130'] ['DB04417'] 1
Mol
Mol
 O=[N+]([O-])c1ccc(O)cc1 [NaN] [Y] [1.0] [0.95] [0.923] [0.103] [0.23] [0.48] 0
199 NTN 6ZN0 6ZN0_4 ISONICOTINAMIDINE C6H7N3 c1cnccc1C(=N)N 121.14 NaN NaN 1
Mol
Mol
 N=C(N)c1ccncc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.922, 0.828] [0.094, 0.2] [1.03, 0.12] [0.7, 0.22] 0
200 NU3 4C35 4C35_3 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide C14H11N3O2 c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N 253.256 ['CHEMBL131719'] NaN 1
Mol
Mol
 NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 [NaN] [Y] [1.0] [1.0] [0.984] [0.096] [0.85] [0.81] 0
201 NVV 4UJ2 4UJ2_3 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16IN3O2 c1cc(cc(c1)I)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 445.254 NaN NaN 1
Mol
Mol
 O=C(c1cccc(I)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.96] [0.96] [0.097] [2.3] [1.84] 0
202 NVX 4UJ1 4UJ1_3 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16ClN3O2 c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 353.802 NaN NaN 2
Mol
Mol
 O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9772] [0.923] [0.108] [2.8] [2.85] 0
203 NVX 4Z84 4Z84_3 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16ClN3O2 c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 353.802 NaN NaN 2
Mol
Mol
 O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9729] [0.84] [0.132] [0.35] [0.8] 0
204 O72 6Y2O 6Y2O_4 1,7-naphthyridin-8-amine C8H7N3 c1cc2ccnc(c2nc1)N 145.161 NaN NaN 2
Mol
Mol
 Nc1nccc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.957] [0.127] [0.14] [0.78] 0
205 O72 6YNR 6YNR_5 1,7-naphthyridin-8-amine C8H7N3 c1cc2ccnc(c2nc1)N 145.161 NaN NaN 2
Mol
Mol
 Nc1nccc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.953] [0.086] [0.23] [0.9] 0
206 OGB 6Y89 6Y89_3 methyl isoquinoline-5-carboxylate C11H9NO2 COC(=O)c1cccc2c1ccnc2 187.195 NaN NaN 1
Mol
Mol
 COC(=O)c1cccc2cnccc12 [A, B] [Y, Y] [1.0, 1.0] [0.466, 0.534] [0.965, 0.965] [0.081, 0.081] [0.25, 0.25] [0.37, 0.39] 2
207 P4Q 6YOU 6YOU_2 pyrido[3,2-d]pyrimidin-4-amine C7H6N4 c1cc2c(c(ncn2)N)nc1 146.149 NaN NaN 1
Mol
Mol
 Nc1ncnc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.928] [0.103] [0.35] [0.59] 0
208 P4W 6YOT 6YOT_3 ~{N},~{N}-dimethylisoquinoline-5-sulfonamide C11H12N2O2S CN(C)S(=O)(=O)c1cccc2c1ccnc2 236.29 NaN NaN 1
Mol
Mol
 CN(C)S(=O)(=O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 0.686] [0.984, 0.842] [0.076, 0.19] [0.19, 0.23] [0.32, 0.37] 0
209 P72 6YPS 6YPS_3 4-oxidanylbenzenecarboximidamide C7H8N2O [H]/N=C(\c1ccc(cc1)O)/N 136.151 ['CHEMBL363685'] NaN 1
Mol
Mol
 [H]/N=C(/N)c1ccc(O)cc1 [NaN] [Y] [1.0] [0.843] [0.825] [0.173] [1.01] [1.28] 0
210 PTV 4IJ9 4IJ9_3 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone C13H10N4OS2 c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 302.375 NaN NaN 1
Mol
Mol
 O=C(CSc1n[nH]c(-c2ccncc2)n1)c1cccs1 [NaN] [Y] [1.0] [1.0] [0.98] [0.12] [2.21] [2.56] 0
211 PZX 4IE9 4IE9_3 pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate C11H11N3O2 Cc1cc(n[nH]1)C(=O)OCc2cccnc2 217.224 NaN NaN 1
Mol
Mol
 Cc1cc(C(=O)OCc2cccnc2)n[nH]1 [NaN] [Y] [1.0] [1.0] [0.921] [0.106] [2.52] [2.16] 0
212 QNI 3ZO3 3ZO3_3 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4 272.349 ['CHEMBL2420913'] NaN 1
Mol
Mol
 c1nc(N2CCCC3(CCNCC3)C2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.982] [0.09] [1.88] [0.95] 0
213 QWI 3ZO4 3ZO4_4 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE C20H24N6 c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4 348.445 NaN NaN 1
Mol
Mol
 c1ccc([C@@H]2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1 [NaN] [Y] [1.0] [1.0] [0.933] [0.086] [0.96] [1.21] 0
214 RKD 4AXA 4AXA_3 (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium C17H17ClN3O c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O 314.789 NaN NaN 1
Mol
Mol
 NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 [NaN] [Y] [1.0] [0.87] [0.947] [0.138] [0.43] [0.5] 0
215 S3N 4UJ9 4UJ9_3 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C20H16F3N3O2 c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F 387.355 NaN NaN 1
Mol
Mol
 O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [1.0] [0.957] [0.086] [2.25] [2.14] 0
216 S69 3POO 3POO_3 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide C17H18N2O4 Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O 314.336 NaN NaN 1
Mol
Mol
 COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1 [NaN] [Y] [1.0] [1.0] [0.954] [0.11] [3.23] [1.45] 0
217 S95 7AXV 7AXV_3 isoquinoline-5-sulfonic acid C9H7NO3S c1cc2cnccc2c(c1)S(=O)(=O)O 209.222 NaN NaN 1
Mol
Mol
 O=S(=O)(O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.958, 0.847] [0.105, 0.179] [NaN, NaN] [NaN, NaN] 0
218 S9B 7AXT 7AXT_3 isoquinoline-5-carboxylic acid C10H7NO2 c1cc2cnccc2c(c1)C(=O)O 173.168 NaN NaN 1
Mol
Mol
 O=C(O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.948] [0.123] [NaN] [NaN] 0
219 SIJ 3ZO1 3ZO1_3 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3 272.349 ['CHEMBL2420909'] NaN 1
Mol
Mol
 c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.963] [0.081] [1.15] [1.68] 0
220 SKE 3AMA 3AMA_3 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15H12F2N6O3S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F 394.356 ['CHEMBL191003'] NaN 1
Mol
Mol
 Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F [NaN] [Y] [1.0] [1.0] [0.952] [0.087] [1.87] [1.47] 0
221 SMY 3OW3 3OW3_3 (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine C22H26N6OS C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1 422.546 ['CHEMBL1235979'] NaN 1
Mol
Mol
 C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21 [NaN] [Y] [1.0] [1.0] [0.815] [0.223] [1.27] [2.95] 0
222 SS3 2UZT 2UZT_3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE C22H22N4O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N 358.436 ['CHEMBL379218'] ['DB08568'] 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.76] [1.32] 0
223 SS4 2UZW 2UZW_3 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE C22H21BrN4O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N 437.332 ['CHEMBL229855'] ['DB08569'] 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.14] [1.02] 0
224 SS5 2UZV 2UZV_3 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C29H34N4O2 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N 470.606 ['CHEMBL226796'] NaN 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.65] [1.27] 0
225 STU 4C34 4C34_3 STAUROSPORINE C28H26N4O3 C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC 466.531 ['CHEMBL388978'] ['DB02010'] 1
Mol
Mol
 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 [NaN] [Y] [1.0] [1.0] [0.947] [0.086] [1.51] [1.02] 0
226 T7W 7BB0 7BB0_3 (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid C20H22N6O4 CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O 410.426 NaN NaN 1
Mol
Mol
 CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c1nc(-c2ccncc2)no1 [NaN] [Y] [1.0] [1.0] [0.944] [0.104] [0.95] [1.04] 0
227 T82 7BAQ 7BAQ_3 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium C16H15BrClN3O2 c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O 396.666 NaN NaN 2
Mol
Mol
 NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 [NaN] [Y] [1.0] [1.0] [0.981] [0.089] [0.34] [0.62] 0
228 T82 7BAR 7BAR_2 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium C16H15BrClN3O2 c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O 396.666 NaN NaN 2
Mol
Mol
 NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 [A, B] [Y, Y] [1.0, 1.0] [0.41, 0.59] [0.986, 0.986] [0.107, 0.107] [0.2, 0.22] [0.46, 0.45] 2
229 UNU 6SNX 6SNX_2 BENZAMIDE C7H7NO c1ccc(cc1)C(=O)N 121.137 ['CHEMBL267373'] NaN 1
Mol
Mol
 NC(=O)c1ccccc1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 1.0] [0.813, 0.966] [0.178, 0.073] [0.31, 0.45] [0.19, 0.27] 0
230 VUP 4C38 4C38_3 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine C11H12N6O CCn1c2cc(ncc2nc1c3c(non3)N)C 244.253 NaN NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2cnc(C)cc21 [NaN] [Y] [1.0] [1.0] [0.971] [0.06] [0.99] [2.9] 0
231 VX6 3AMB 3AMB_3 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE C23H28N8OS Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C 464.586 ['CHEMBL572878'] NaN 1
Mol
Mol
 Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 [NaN] [Y] [1.0] [1.0] [0.956] [0.089] [1.79] [1.83] 0
232 XFE 3MVJ 3MVJ_3 (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine C11H15N5 Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N 217.27 ['CHEMBL1173273'] NaN 1
Mol
Mol
 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.938, 0.935] [0.141, 0.175] [0.95, 1.02] [3.96, 3.29] 0
233 Y27 2GNF 2GNF_3 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE C14H21N3O C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N 247.336 NaN ['DB08756'] 2
Mol
Mol
 C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 [NaN] [Y] [1.0] [1.0] [0.933] [0.116] [1.57] [1.37] 0
234 Y27 2GNJ 2GNJ_3 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE C14H21N3O C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N 247.336 NaN ['DB08756'] 2
Mol
Mol
 C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 [NaN] [Y] [1.0] [1.0] [0.949] [0.103] [1.26] [1.03] 0
235 YTP 3OOG 3OOG_3 1-(4-hydroxy-3-methylphenyl)ethanone C9H10O2 Cc1cc(ccc1O)C(=O)C 150.174 ['CHEMBL375739'] NaN 1
Mol
Mol
 CC(=O)c1ccc(O)c(C)c1 [NaN] [Y] [1.0] [1.0] [0.925] [0.129] [0.94] [0.86] 0
236 Z21 4C37 4C37_3 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine C10H9BrN6O CCn1c2cc(ncc2nc1c3c(non3)N)Br 309.122 NaN NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2cnc(Br)cc21 [NaN] [Y] [1.0] [0.9] [0.991] [0.08] [0.75] [3.2] 0
237 ZO9 4C36 4C36_3 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine C13H13N5O c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N 255.275 ['CHEMBL1078930'] NaN 1
Mol
Mol
 Nc1nonc1-c1nc2ccccc2n1CC1CC1 [NaN] [Y] [1.0] [1.0] [0.957] [0.096] [0.62] [0.72] 0
238 ZWG 8SF8 8SF8_3 N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide C19H22N4O CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N 322.404 NaN NaN 1
Mol
Mol
 CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1 [NaN] [Y] [1.0] [0.858] [0.82] [0.22] [1.64] [1.2] 0